vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.03.30 23:42:00
running 14 mpi-ranks, on 1 nodes
distrk: each k-point on 14 cores, 1 groups
distr: one band on NCORE= 1 cores, 14 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = optical spectra Si35(B)(C10)(N11)(O43)H31 from job 1610 MBJLDA
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 3000
METAGGA = MBJ
LASPH = .TRUE.
LMIXTAU = .TRUE.
ALGO = Damped
TIME = 0.4
ISPIN = 1
INIWAV = 1
ISTART = 0
NBANDS = 660
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.77 0.75 0.32 0.82 0.73
NPAR = 14
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE B 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE B 06Sep2000 :
energy of atom 5 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 6 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: optical spectra Si35(B)(C10)(N11)(O43)H3
positions in direct lattice
No initial velocities read in
METAGGA = MBJ LMAXTAU = 6 LMIXTAU = T CMBJ = 1.0000
CMBJA = -0.0120
CMBJB = 1.0230
CMBJE = 0.5000
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.953 0.429 0.991- 95 1.70 36 1.92 14 2.36 8 2.42
2 0.985 0.784 0.992- 101 1.66 102 1.67 46 1.71 5 2.29
3 0.677 0.962 0.936- 128 1.63 130 1.73 29 2.33 5 2.42
4 0.455 0.846 0.272- 118 1.60 97 1.62 117 1.62 47 1.81
5 0.811 0.802 0.893- 121 1.63 113 1.65 2 2.29 3 2.42
6 0.525 0.417 0.260- 122 1.66 120 1.69 127 1.72
7 0.581 0.395 0.019- 89 1.64 127 1.65 39 1.88 24 2.32
8 0.784 0.516 0.897- 89 1.63 121 1.68 12 2.34 1 2.42
9 0.161 0.492 0.573- 129 1.67 112 1.67 10 2.33 22 2.50
10 0.121 0.335 0.448- 131 1.65 50 1.73 9 2.33 17 2.42
11 0.741 0.578 0.438- 48 1.76 56 1.79 41 1.92 16 2.34
12 0.835 0.467 0.705- 114 1.67 51 1.88 28 2.30 8 2.34
13 0.217 0.243 0.218- 131 1.63 123 1.64 104 1.65 42 1.90
14 0.047 0.252 0.044- 125 1.64 123 1.66 52 1.75 1 2.36
15 0.355 0.665 0.532- 124 1.65 112 1.66 126 1.72 20 2.36
16 0.639 0.702 0.567- 111 1.68 124 1.69 53 1.72 11 2.34
17 0.094 0.166 0.574- 116 1.65 96 1.67 44 1.93 10 2.42
18 0.046 0.807 0.586- 99 1.69 54 1.88 20 2.25 22 2.33
19 0.336 0.043 0.651- 105 1.62 116 1.65 93 1.66 55 1.71
20 0.239 0.809 0.627- 55 1.70 99 1.72 18 2.25 15 2.36
21 0.801 0.918 0.644- 106 1.60 113 1.64 111 1.65 54 1.87
22 0.983 0.617 0.544- 114 1.68 56 1.77 18 2.33 9 2.50
23 0.633 0.291 0.707- 49 1.78 45 1.87 51 1.90 33 2.36
24 0.403 0.493 0.028- 90 1.76 120 1.89 7 2.32 25 2.35
25 0.345 0.692 0.025- 119 1.57 115 1.67 37 1.96 24 2.35
26 0.725 0.235 0.315- 91 1.59 108 1.73
27 0.496 0.006 0.457- 94 1.59 103 1.62 93 1.62 117 1.65
28 0.005 0.360 0.730- 95 1.62 96 1.63 129 1.65 12 2.30
29 0.568 0.007 0.104- 97 1.63 98 1.66 107 1.67 3 2.33
30 0.216 0.769 0.264- 110 1.61 115 1.61 118 1.62 100 1.70
31 0.032 0.019 0.890- 125 1.64 101 1.67
32 0.439 0.164 0.244- 122 1.61 103 1.61 104 1.65 98 1.66
33 0.605 0.086 0.689- 94 1.67 128 1.72 105 1.80 106 1.83 23 2.36
34 0.805 0.051 0.145- 92 1.62 108 1.62 107 1.66 130 1.67
35 0.958 0.851 0.235- 110 1.62 92 1.62 109 1.63 102 1.64
36 0.064 0.553 0.023- 57 1.10 58 1.10 46 1.47 1 1.92
37 0.507 0.721 0.077- 61 1.10 60 1.10 47 1.51 25 1.96
38 0.657 0.705 0.243- 63 1.09 64 1.10 48 1.43 47 1.56
39 0.634 0.261 0.938- 67 1.09 66 1.10 49 1.49 7 1.88
40 0.953 0.487 0.345- 69 1.10 70 1.11 50 1.45 56 1.50
41 0.674 0.441 0.510- 73 1.10 72 1.10 51 1.50 11 1.92
42 0.272 0.313 0.076- 75 1.10 76 1.16 52 1.41 13 1.90
43 0.511 0.616 0.766- 79 1.10 78 1.11 53 1.48 88 1.61
44 0.994 0.043 0.516- 81 1.10 82 1.11 54 1.53 17 1.93
45 0.491 0.372 0.708- 86 1.10 87 1.10 88 1.58 23 1.87
46 0.058 0.659 0.950- 59 1.03 36 1.47 2 1.71
47 0.525 0.719 0.208- 62 1.09 37 1.51 38 1.56 4 1.81
48 0.684 0.594 0.295- 65 1.02 38 1.43 11 1.76
49 0.714 0.295 0.841- 68 1.03 39 1.49 23 1.78
50 0.981 0.382 0.410- 71 1.05 40 1.45 10 1.73
51 0.736 0.378 0.608- 74 1.07 41 1.50 12 1.88 23 1.90
52 0.187 0.285 0.990- 77 1.02 42 1.41 14 1.75
53 0.622 0.639 0.703- 80 1.02 43 1.48 16 1.72
54 0.957 0.945 0.601- 83 1.06 44 1.53 21 1.87 18 1.88
55 0.297 0.913 0.717- 84 1.04 20 1.70 19 1.71
56 0.897 0.580 0.419- 40 1.50 22 1.77 11 1.79
57 0.151 0.512 0.010- 36 1.10
58 0.058 0.573 0.117- 36 1.10
59 0.135 0.676 0.905- 46 1.03
60 0.562 0.650 0.040- 37 1.10
61 0.542 0.802 0.038- 37 1.10
62 0.483 0.636 0.229- 47 1.09
63 0.678 0.778 0.303- 38 1.09
64 0.706 0.718 0.161- 38 1.10
65 0.706 0.532 0.234- 48 1.02
66 0.562 0.203 0.910- 39 1.10
67 0.685 0.213 0.004- 39 1.09
68 0.781 0.235 0.838- 49 1.03
69 0.033 0.524 0.306- 40 1.10
70 0.893 0.466 0.271- 40 1.11
71 0.915 0.319 0.410- 50 1.05
72 0.649 0.375 0.444- 41 1.10
73 0.591 0.476 0.544- 41 1.10
74 0.785 0.314 0.559- 51 1.07
75 0.360 0.280 0.054- 42 1.10
76 0.278 0.413 0.096- 42 1.16
77 0.204 0.311 0.906- 52 1.02
78 0.438 0.670 0.730- 43 1.11
79 0.519 0.656 0.854- 43 1.10
80 0.686 0.660 0.762- 53 1.02
81 0.033 0.004 0.438- 44 1.10
82 0.914 0.091 0.490- 44 1.11
83 0.983 0.973 0.686- 54 1.06
84 0.310 0.884 0.802- 55 1.04
85 0.891 0.728 0.370- 109 1.01
86 0.429 0.303 0.734- 45 1.10
87 0.471 0.388 0.614- 45 1.10
88 0.461 0.484 0.785- 90 1.37 45 1.58 43 1.61
89 0.651 0.500 0.950- 8 1.63 7 1.64
90 0.386 0.466 0.877- 88 1.37 24 1.76
91 0.804 0.227 0.430- 26 1.59
92 0.919 0.983 0.196- 34 1.62 35 1.62
93 0.365 0.001 0.514- 27 1.62 19 1.66
94 0.591 0.030 0.555- 27 1.59 33 1.67
95 0.998 0.352 0.871- 28 1.62 1 1.70
96 0.013 0.226 0.681- 28 1.63 17 1.67
97 0.458 0.934 0.160- 4 1.62 29 1.63
98 0.514 0.141 0.122- 32 1.66 29 1.66
99 0.161 0.861 0.509- 18 1.69 20 1.72
100 0.203 0.655 0.360- 126 1.50 30 1.70
101 0.061 0.907 0.980- 2 1.66 31 1.67
102 0.936 0.759 0.128- 35 1.64 2 1.67
103 0.502 0.106 0.356- 32 1.61 27 1.62
104 0.300 0.126 0.236- 32 1.65 13 1.65
105 0.449 0.106 0.708- 19 1.62 33 1.80
106 0.760 0.049 0.674- 21 1.60 33 1.83
107 0.683 0.986 0.193- 34 1.66 29 1.67
108 0.803 0.185 0.194- 34 1.62 26 1.73
109 0.883 0.814 0.351- 85 1.01 35 1.63
110 0.098 0.846 0.263- 30 1.61 35 1.62
111 0.713 0.830 0.571- 21 1.65 16 1.68
112 0.297 0.544 0.589- 15 1.66 9 1.67
113 0.842 0.836 0.755- 21 1.64 5 1.65
114 0.878 0.594 0.645- 12 1.67 22 1.68
115 0.255 0.719 0.137- 30 1.61 25 1.67
116 0.221 0.130 0.636- 17 1.65 19 1.65
117 0.531 0.884 0.386- 4 1.62 27 1.65
118 0.321 0.851 0.313- 4 1.60 30 1.62
119 0.308 0.750 0.905- 25 1.57
120 0.435 0.513 0.190- 6 1.69 24 1.89
121 0.775 0.663 0.900- 5 1.63 8 1.68
122 0.434 0.304 0.261- 32 1.61 6 1.66
123 0.082 0.212 0.180- 13 1.64 14 1.66
124 0.498 0.686 0.522- 15 1.65 16 1.69
125 0.005 0.132 0.976- 14 1.64 31 1.64
126 0.331 0.638 0.385- 100 1.50 15 1.72
127 0.631 0.393 0.155- 7 1.65 6 1.72
128 0.609 0.011 0.820- 3 1.63 33 1.72
129 0.126 0.435 0.703- 28 1.65 9 1.67
130 0.790 0.041 0.999- 34 1.67 3 1.73
131 0.212 0.323 0.336- 13 1.63 10 1.65
LATTYP: Found a simple cubic cell.
ALAT = 11.3845057900
Lattice vectors:
A1 = ( 11.3845057900, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 11.3845057900, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 11.3845057900)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1475.5113
direct lattice vectors reciprocal lattice vectors
11.384505790 0.000000000 0.000000000 0.087838683 0.000000000 0.000000000
0.000000000 11.384505790 0.000000000 0.000000000 0.087838683 0.000000000
0.000000000 0.000000000 11.384505790 0.000000000 0.000000000 0.087838683
length of vectors
11.384505790 11.384505790 11.384505790 0.087838683 0.087838683 0.087838683
position of ions in fractional coordinates (direct lattice)
0.953375770 0.428970370 0.991017450
0.984657320 0.783541100 0.991790530
0.676787720 0.961614290 0.936085040
0.455396150 0.846387810 0.272034400
0.810547970 0.801887550 0.892832610
0.525162490 0.417194350 0.259845340
0.580616020 0.394553770 0.019202300
0.783533680 0.516170790 0.897346660
0.160982130 0.492272330 0.572555440
0.120563760 0.334841470 0.447717110
0.740670160 0.577727300 0.437905240
0.835411860 0.466923730 0.704940650
0.217268960 0.243322740 0.217577180
0.047062610 0.251581170 0.044178510
0.355186150 0.665324680 0.531724820
0.639256020 0.702009480 0.567106620
0.094443130 0.165939170 0.574209950
0.046235780 0.806689930 0.585790510
0.335774670 0.042809490 0.650509270
0.239432800 0.808705040 0.626987280
0.801221030 0.917588200 0.643978870
0.982591780 0.616715930 0.543505690
0.633199150 0.291155830 0.706750890
0.402533540 0.493459970 0.028437200
0.345002190 0.691995480 0.024706660
0.725194380 0.234565870 0.314592920
0.495576580 0.005669100 0.456543410
0.005385010 0.360171960 0.729629430
0.567844880 0.006691580 0.103708410
0.215884750 0.768784060 0.263748280
0.031911380 0.019182390 0.890191220
0.439021620 0.164057560 0.244073170
0.604933230 0.086130540 0.689472400
0.804803140 0.051134350 0.145027710
0.957823810 0.851294360 0.235494800
0.063624840 0.552755100 0.022932530
0.506955310 0.721213600 0.076696120
0.657205860 0.705375130 0.243166250
0.633569200 0.261063580 0.938455380
0.952963230 0.487031800 0.344943530
0.673613200 0.441056800 0.510452960
0.271868300 0.313100280 0.075906670
0.510564840 0.615884480 0.766114260
0.993692580 0.042890860 0.516467510
0.490529490 0.372297170 0.708188960
0.058322940 0.659401500 0.950355470
0.525322560 0.718666440 0.207602440
0.683536380 0.594162470 0.295065560
0.713694130 0.295181710 0.841112460
0.981432980 0.381557820 0.409684110
0.736334270 0.377756030 0.607914360
0.186526160 0.285351590 0.990222970
0.622342750 0.639227380 0.703321830
0.957486410 0.944918450 0.600774670
0.297466320 0.913450920 0.716856560
0.897072260 0.580392670 0.418905120
0.150609330 0.512418880 0.010078400
0.058348500 0.573417610 0.117424750
0.135265330 0.675632660 0.905256270
0.562195010 0.650426710 0.040479340
0.541927380 0.802331490 0.038374070
0.482532080 0.635974210 0.228624920
0.678220910 0.777567170 0.302971420
0.705924270 0.718414060 0.160983560
0.705762860 0.532169280 0.233722120
0.561696770 0.202781800 0.910097510
0.684732670 0.213395430 0.004268940
0.781384550 0.235499620 0.838308890
0.032968510 0.524497280 0.305580550
0.893192250 0.465705790 0.271334320
0.914662180 0.318555870 0.410401010
0.648820220 0.375318830 0.444307710
0.590663020 0.475999300 0.544406830
0.784822100 0.313725190 0.559071020
0.359894140 0.280085360 0.053910630
0.278325910 0.412797110 0.095826400
0.203686880 0.311487750 0.906361510
0.438339130 0.669754160 0.729828770
0.518912350 0.655808620 0.853530170
0.686341740 0.659837910 0.762416980
0.032974480 0.003675140 0.437855440
0.913782620 0.091030140 0.489583680
0.982821560 0.973308150 0.685848860
0.310061860 0.884020680 0.802366110
0.891468650 0.727676010 0.369501100
0.428590430 0.302734250 0.734297940
0.471342030 0.387879470 0.614408750
0.461241650 0.484498340 0.784740620
0.650968220 0.499611410 0.949584880
0.385873850 0.465922140 0.877078730
0.804149670 0.226928530 0.429926570
0.918852550 0.982876240 0.196435480
0.365448000 0.001110930 0.513699980
0.591253250 0.030092760 0.554834230
0.997777400 0.352013300 0.871283250
0.013315350 0.225658090 0.680506620
0.458026110 0.934139970 0.160412540
0.514183560 0.140750550 0.121767510
0.160830300 0.860818390 0.508542480
0.202879560 0.655326910 0.360041280
0.061279700 0.906842270 0.980060140
0.935746230 0.758964850 0.127696660
0.501830590 0.106195360 0.356444090
0.299824690 0.125925810 0.236461400
0.449197350 0.106197560 0.707779120
0.760051410 0.048562600 0.674001580
0.682892870 0.986294000 0.192709720
0.802556760 0.185121170 0.193581130
0.883331610 0.813910640 0.351395490
0.097665020 0.845822240 0.263146240
0.712630280 0.829709010 0.570986620
0.296773120 0.544348150 0.589149970
0.842195690 0.836072410 0.755253630
0.877860650 0.593607000 0.645248500
0.254576120 0.719358850 0.137167140
0.220873920 0.130268860 0.635769280
0.531299920 0.884297580 0.385953200
0.320574150 0.851233520 0.312791580
0.307992090 0.750220340 0.904908480
0.435266250 0.512691920 0.189626170
0.774795030 0.663046820 0.900490720
0.433608140 0.303927880 0.261018550
0.081664370 0.212162020 0.180496020
0.498187830 0.686364330 0.522434460
0.004684200 0.131783270 0.976348570
0.331283230 0.637920850 0.385428940
0.631083120 0.393194850 0.155428980
0.609206760 0.011463030 0.820248980
0.126438060 0.434901880 0.702678910
0.789830420 0.040870450 0.999102450
0.211634620 0.322610940 0.336145890
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043919342 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.043919342 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.043919342 0.000000000 0.000000000 0.500000000
Length of vectors
0.043919342 0.043919342 0.043919342
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043919 0.000000 0.000000 1.000000
0.000000 0.043919 0.000000 1.000000
0.000000 0.000000 0.043919 1.000000
0.043919 0.043919 0.000000 1.000000
0.000000 0.043919 0.043919 1.000000
0.043919 0.000000 0.043919 1.000000
0.043919 0.043919 0.043919 1.000000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The number of bands has been changed from the values supplied in |
| the INCAR file. This is a result of running the parallel version. |
| The orbitals not found in the WAVECAR file will be initialized with |
| random numbers, which is usually adequate. For correlated |
| calculations, however, you should redo the groundstate calculation. |
| I found NBANDS = 660. Now, NBANDS = 672. |
| |
-----------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 672
number of dos NEDOS = 301 number of ions NIONS = 131
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 175616
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4178
dimension x,y,z NGX = 56 NGY = 56 NGZ = 56
dimension x,y,z NGXF= 112 NGYF= 112 NGZF= 112
support grid NGXF= 112 NGYF= 112 NGZF= 112
ions per type = 35 10 11 31 1 43
NGX,Y,Z is equivalent to a cutoff of 8.18, 8.18, 8.18 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.36, 16.36, 16.36 a.u.
SYSTEM = optical spectra Si35(B)(C10)(N11)(O43)H3
POSCAR = optical spectra Si35(B)(C10)(N11)(O43)H3
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = T aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.57 18.57 18.57*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 3000; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
ROPT = 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.296E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 12.01 14.00 1.00 10.81 16.00
Ionic Valenz
ZVAL = 4.00 4.00 5.00 1.00 3.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.75 0.32 0.82 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 527.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 53 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.37E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.26 76.01
Fermi-wavevector in a.u.,A,eV,Ry = 1.161531 2.194976 18.356362 1.349155
Thomas-Fermi vector in A = 2.298102
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 408
reciprocal scheme for non local part
use partial core corrections
no Harris-corrections to forces
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1475.51
direct lattice vectors reciprocal lattice vectors
11.384505790 0.000000000 0.000000000 0.087838683 0.000000000 0.000000000
0.000000000 11.384505790 0.000000000 0.000000000 0.087838683 0.000000000
0.000000000 0.000000000 11.384505790 0.000000000 0.000000000 0.087838683
length of vectors
11.384505790 11.384505790 11.384505790 0.087838683 0.087838683 0.087838683
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04391934 0.00000000 0.00000000 0.125
0.00000000 0.04391934 0.00000000 0.125
0.00000000 0.00000000 0.04391934 0.125
0.04391934 0.04391934 0.00000000 0.125
0.00000000 0.04391934 0.04391934 0.125
0.04391934 0.00000000 0.04391934 0.125
0.04391934 0.04391934 0.04391934 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.95337577 0.42897037 0.99101745
0.98465732 0.78354110 0.99179053
0.67678772 0.96161429 0.93608504
0.45539615 0.84638781 0.27203440
0.81054797 0.80188755 0.89283261
0.52516249 0.41719435 0.25984534
0.58061602 0.39455377 0.01920230
0.78353368 0.51617079 0.89734666
0.16098213 0.49227233 0.57255544
0.12056376 0.33484147 0.44771711
0.74067016 0.57772730 0.43790524
0.83541186 0.46692373 0.70494065
0.21726896 0.24332274 0.21757718
0.04706261 0.25158117 0.04417851
0.35518615 0.66532468 0.53172482
0.63925602 0.70200948 0.56710662
0.09444313 0.16593917 0.57420995
0.04623578 0.80668993 0.58579051
0.33577467 0.04280949 0.65050927
0.23943280 0.80870504 0.62698728
0.80122103 0.91758820 0.64397887
0.98259178 0.61671593 0.54350569
0.63319915 0.29115583 0.70675089
0.40253354 0.49345997 0.02843720
0.34500219 0.69199548 0.02470666
0.72519438 0.23456587 0.31459292
0.49557658 0.00566910 0.45654341
0.00538501 0.36017196 0.72962943
0.56784488 0.00669158 0.10370841
0.21588475 0.76878406 0.26374828
0.03191138 0.01918239 0.89019122
0.43902162 0.16405756 0.24407317
0.60493323 0.08613054 0.68947240
0.80480314 0.05113435 0.14502771
0.95782381 0.85129436 0.23549480
0.06362484 0.55275510 0.02293253
0.50695531 0.72121360 0.07669612
0.65720586 0.70537513 0.24316625
0.63356920 0.26106358 0.93845538
0.95296323 0.48703180 0.34494353
0.67361320 0.44105680 0.51045296
0.27186830 0.31310028 0.07590667
0.51056484 0.61588448 0.76611426
0.99369258 0.04289086 0.51646751
0.49052949 0.37229717 0.70818896
0.05832294 0.65940150 0.95035547
0.52532256 0.71866644 0.20760244
0.68353638 0.59416247 0.29506556
0.71369413 0.29518171 0.84111246
0.98143298 0.38155782 0.40968411
0.73633427 0.37775603 0.60791436
0.18652616 0.28535159 0.99022297
0.62234275 0.63922738 0.70332183
0.95748641 0.94491845 0.60077467
0.29746632 0.91345092 0.71685656
0.89707226 0.58039267 0.41890512
0.15060933 0.51241888 0.01007840
0.05834850 0.57341761 0.11742475
0.13526533 0.67563266 0.90525627
0.56219501 0.65042671 0.04047934
0.54192738 0.80233149 0.03837407
0.48253208 0.63597421 0.22862492
0.67822091 0.77756717 0.30297142
0.70592427 0.71841406 0.16098356
0.70576286 0.53216928 0.23372212
0.56169677 0.20278180 0.91009751
0.68473267 0.21339543 0.00426894
0.78138455 0.23549962 0.83830889
0.03296851 0.52449728 0.30558055
0.89319225 0.46570579 0.27133432
0.91466218 0.31855587 0.41040101
0.64882022 0.37531883 0.44430771
0.59066302 0.47599930 0.54440683
0.78482210 0.31372519 0.55907102
0.35989414 0.28008536 0.05391063
0.27832591 0.41279711 0.09582640
0.20368688 0.31148775 0.90636151
0.43833913 0.66975416 0.72982877
0.51891235 0.65580862 0.85353017
0.68634174 0.65983791 0.76241698
0.03297448 0.00367514 0.43785544
0.91378262 0.09103014 0.48958368
0.98282156 0.97330815 0.68584886
0.31006186 0.88402068 0.80236611
0.89146865 0.72767601 0.36950110
0.42859043 0.30273425 0.73429794
0.47134203 0.38787947 0.61440875
0.46124165 0.48449834 0.78474062
0.65096822 0.49961141 0.94958488
0.38587385 0.46592214 0.87707873
0.80414967 0.22692853 0.42992657
0.91885255 0.98287624 0.19643548
0.36544800 0.00111093 0.51369998
0.59125325 0.03009276 0.55483423
0.99777740 0.35201330 0.87128325
0.01331535 0.22565809 0.68050662
0.45802611 0.93413997 0.16041254
0.51418356 0.14075055 0.12176751
0.16083030 0.86081839 0.50854248
0.20287956 0.65532691 0.36004128
0.06127970 0.90684227 0.98006014
0.93574623 0.75896485 0.12769666
0.50183059 0.10619536 0.35644409
0.29982469 0.12592581 0.23646140
0.44919735 0.10619756 0.70777912
0.76005141 0.04856260 0.67400158
0.68289287 0.98629400 0.19270972
0.80255676 0.18512117 0.19358113
0.88333161 0.81391064 0.35139549
0.09766502 0.84582224 0.26314624
0.71263028 0.82970901 0.57098662
0.29677312 0.54434815 0.58914997
0.84219569 0.83607241 0.75525363
0.87786065 0.59360700 0.64524850
0.25457612 0.71935885 0.13716714
0.22087392 0.13026886 0.63576928
0.53129992 0.88429758 0.38595320
0.32057415 0.85123352 0.31279158
0.30799209 0.75022034 0.90490848
0.43526625 0.51269192 0.18962617
0.77479503 0.66304682 0.90049072
0.43360814 0.30392788 0.26101855
0.08166437 0.21216202 0.18049602
0.49818783 0.68636433 0.52243446
0.00468420 0.13178327 0.97634857
0.33128323 0.63792085 0.38542894
0.63108312 0.39319485 0.15542898
0.60920676 0.01146303 0.82024898
0.12643806 0.43490188 0.70267891
0.78983042 0.04087045 0.99910245
0.21163462 0.32261094 0.33614589
position of ions in cartesian coordinates (Angst):
10.85371197 4.88361566 11.28224390
11.20983696 8.92022819 11.29104503
7.70489372 10.94750345 10.65686556
5.18446011 9.63570692 3.09697720
9.22768806 9.12909346 10.16445802
5.97871541 4.74955149 2.95821078
6.61002644 4.49179968 0.21860870
8.92014372 5.87634935 10.21584825
1.83270199 5.60427719 6.51826072
1.37255882 3.81200465 5.09703803
8.43216373 6.57713979 4.98533474
9.51075116 5.31569591 8.02540091
2.47349973 2.77010914 2.47700867
0.53578456 2.86412729 0.50295050
4.04361878 7.57439267 6.05342429
7.27761386 7.99203099 6.45622860
1.07518836 1.88913544 6.53709650
0.52637151 9.18376618 6.66893545
3.82262867 0.48736489 7.40572655
2.72582410 9.20670721 7.13794032
9.12150546 10.44628818 7.33138117
11.18632181 7.02100608 6.18754367
7.20865939 3.31466523 8.04600960
4.58264542 5.61779789 0.32374347
3.92767943 7.87802655 0.28127311
8.25597962 2.67041651 3.58148492
5.64189444 0.06453990 5.19752109
0.06130568 4.10037976 8.30647047
6.46463332 0.07618033 1.18066899
2.45774119 8.75222658 3.00264382
0.36329529 0.21838203 10.13438710
4.99804417 1.86771424 2.77865242
6.88686586 0.98055363 7.84930253
9.16228601 0.58213930 1.65106880
10.90435071 9.69156557 2.68099191
0.72433736 6.29284364 0.26107552
5.77143566 8.21066041 0.87314742
7.48196392 8.03034725 2.76832758
7.21287223 2.97207984 10.68385071
10.84901541 5.54461635 3.92701161
7.66875338 5.02121369 5.81125468
3.09508624 3.56449195 0.86415992
5.81252838 7.01154043 8.72183223
11.31269893 0.48829124 5.87972736
5.58443582 4.23841929 8.06238132
0.66397785 7.50696019 10.81932735
5.98053773 8.18166225 2.36345118
7.78172388 6.76424608 3.35917558
8.12505496 3.36049789 9.57564967
11.17312944 4.34384721 4.66405112
8.38280176 4.30056571 6.92080455
2.12350815 3.24858683 11.27319914
7.08506464 7.27728781 8.00697145
10.90050958 10.75742957 6.83952271
3.38650704 10.39918729 8.16105766
10.21272434 6.60748371 4.76902776
1.71461279 5.83363571 0.11473760
0.66426884 6.52807610 1.33682275
1.53992893 7.69174393 10.30589525
6.40031235 7.40478665 0.46083728
6.16957540 9.13414749 0.43686982
5.49338926 7.24025208 2.60278173
7.72120988 8.85221795 3.44917989
8.03659894 8.17878903 1.83271827
8.03476137 6.05848425 2.66081083
6.39464013 2.30857058 10.36101037
7.79534305 2.42940151 0.04859977
8.89567693 2.68104679 9.54373241
0.37533019 5.97114232 3.47888354
10.16855234 5.30183026 3.08900714
10.41297688 3.62660115 4.67221267
7.38649755 4.27281939 5.05822370
6.72440657 5.41901679 6.19780271
8.93481174 3.57160624 6.36474726
4.09721692 3.18863340 0.61374588
3.16860293 4.69949109 1.09093621
2.31887446 3.54613409 10.31847786
4.99027436 7.62482011 8.30873986
5.90756065 7.46605703 9.71701916
7.81366151 7.51192851 8.67974052
0.37539816 0.04183965 4.98476779
10.40296353 1.03633316 5.57366824
11.18893774 11.08063227 7.80805032
3.52990104 10.06413855 9.13454162
10.14893001 8.28423175 4.20658741
4.87929023 3.44647982 8.35961915
5.36599607 4.41581607 6.99473997
5.25100824 5.51577416 8.93388413
7.41095147 5.68782899 10.81055456
4.39298308 5.30429330 9.98510788
9.15484657 2.58346916 4.89450153
10.46068218 11.18956025 2.23632086
4.16044487 0.01264739 5.84822040
6.73112605 0.34259120 6.31651350
11.35920259 4.00749745 9.91912920
0.15158868 2.56900583 7.74723156
5.21440090 10.63472190 1.82621749
5.85372572 1.60237545 1.38626292
1.83097348 9.79999195 5.78950481
2.30968353 7.46057300 4.09889204
0.69763910 10.32395107 11.15750034
10.65300837 8.64043973 1.45376337
5.71309326 1.20898169 4.05793981
3.41335592 1.43360311 2.69199618
5.11388983 1.20900674 8.05771549
8.65280968 0.55286120 7.67317489
7.77439783 11.22846975 2.19390492
9.13671208 2.10751303 2.20382550
10.05629383 9.26597039 4.00046399
1.11186799 9.62926819 2.99578989
8.11294355 9.44582703 6.50040048
3.37861530 6.19713467 6.70718124
9.58798171 9.51827119 8.59818932
9.99400965 6.75792233 7.34583528
2.89822331 8.18954499 1.56158010
2.51454042 1.48304659 7.23791905
6.04858702 10.06729092 4.39388644
3.64957827 9.69087294 3.56097755
3.50633773 8.54088780 10.30193583
4.95529114 5.83674413 2.15880023
8.82065851 7.54846036 10.25164182
4.93641438 3.46006871 2.97156719
0.92970849 2.41535975 2.05485798
5.67162224 7.81391869 5.94765813
0.05332730 1.50028740 11.11524595
3.77149585 7.26241361 4.38791800
7.18456943 4.47632905 1.76948212
6.93551789 0.13050093 9.33812926
1.43943483 4.95114297 7.99965212
8.99182899 0.46528987 11.37428763
2.40935556 3.67276611 3.82685483
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 26865
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 26806
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 26806
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 26806
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 26780
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 26780
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 26780
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 26632
maximum and minimum number of plane-waves per node : 26865 26632
maximum number of plane-waves: 26865
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 18
IXMIN= -19 IYMIN= -19 IZMIN= -19
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 708859. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 138843. kBytes
fftplans : 4147. kBytes
grid : 22470. kBytes
one-center: 402. kBytes
wavefun : 512997. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 37
(NGX =112 NGY =112 NGZ =112)
gives a total of 50653 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 527.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 298 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.156
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
CMBJ = 1.0000